(3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H18N2O — CID 71262063

IUPAC(3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1ccccc1N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H18N2O/c1-16-13-5-3-2-4-12(13)15-8-10-6-14-7-11(10)9-15/h2-5,10-11,14H,6-9H2,1H3/t10-,11+
InChIKeyQFMLOMNHJKRULV-PHIMTYICSA-N
MW218.30 g/mol
LogP1.35
Rot. Bonds2

About (3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 71262063) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID71262063
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1ccccc1N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H18N2O/c1-16-13-5-3-2-4-12(13)15-8-10-6-14-7-11(10)9-15/h2-5,10-11,14H,6-9H2,1H3/t10-,11+
InChIKeyQFMLOMNHJKRULV-PHIMTYICSA-N
XLogP1.35
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline
CID 70202679
5-[2-(methoxymethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 155345672
4-[1-(2-methoxyphenyl)pyrrolidin-3-yl]piperidine
CID 117022776
(3S,5R)-1-(2-methoxyphenyl)-3,5-dimethylpiperidine
CID 159772789
1-(2-methoxyphenyl)-N,N-dimethylazetidin-3-amine
CID 175916234
3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 115004150
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide
CID 70202678
6-(2-methoxyphenyl)-3,6-diazabicyclo[3.2.1]octane
CID 72985544
(3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120663775
16-(2-methoxyphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 86134682
[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 69184763
1-(2-methoxyphenyl)piperidin-4-amine
CID 24708477

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 71262063) is (3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is COc1ccccc1N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is QFMLOMNHJKRULV-PHIMTYICSA-N. The full InChI is InChI=1S/C13H18N2O/c1-16-13-5-3-2-4-12(13)15-8-10-6-14-7-11(10)9-15/h2-5,10-11,14H,6-9H2,1H3/t10-,11+.
What are the key properties of (3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 218.30 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 71262063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).